tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C21H24N2O2 — CID 58516304

IUPACtert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESC#Cc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C21H24N2O2/c1-5-15-8-10-16(11-9-15)17-13-18(22-14-17)19-7-6-12-23(19)20(24)25-21(2,3)4/h1,8-11,14,19H,6-7,12-13H2,2-4H3/t19-/m0/s1
InChIKeyADHPHXGRBZPLDJ-IBGZPJMESA-N
MW336.44 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58516304) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58516304
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nametert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESC#Cc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C21H24N2O2/c1-5-15-8-10-16(11-9-15)17-13-18(22-14-17)19-7-6-12-23(19)20(24)25-21(2,3)4/h1,8-11,14,19H,6-7,12-13H2,2-4H3/t19-/m0/s1
InChIKeyADHPHXGRBZPLDJ-IBGZPJMESA-N
XLogP4.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 4314722
[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid
CID 58490430
tert-butyl 6-[(4-fluorophenyl)methyl]-3,3-dimethyl-7,7a-dihydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 155417792
tert-butyl (2S)-2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 40592552
tert-butyl 2-(5-benzyl-3H-azepin-2-yl)pyrrolidine-1-carboxylate
CID 172418744
(2S)-2-[(4-methylphenyl)methyl]-1-pyrrolidinecarboxylic acid 1,1-dimethylethyl ester
CID 40618372
tert-Butyl 3-(phenylethynyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 57493835
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58287747
tert-butyl (2S)-4-methyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 58432527
tert-butyl (2S)-4-ethyl-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 58432544
tert-butyl (2S,4E)-4-ethylidene-2-[4-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58432548

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58516304) is tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is C#Cc1ccc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ADHPHXGRBZPLDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O2/c1-5-15-8-10-16(11-9-15)17-13-18(22-14-17)19-7-6-12-23(19)20(24)25-21(2,3)4/h1,8-11,14,19H,6-7,12-13H2,2-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-ethynylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58516304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).